High Resolution Nuclear Magnetic Resonance Spectroscopy - 1st Edition - ISBN: 9780080027920, 9781483184081

High Resolution Nuclear Magnetic Resonance Spectroscopy

1st Edition

Volume 2

Authors: J. W. Emsley J Feeney L H Sutcliffe
eBook ISBN: 9781483184081
Imprint: Pergamon
Published Date: 1st January 1966
Page Count: 542
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High Resolution Nuclear Magnetic Resonance Spectroscopy, Volume 2 provides a comprehensive coverage of the theories and methods for analysis of high resolution spectra. The title also presents a discourse on other variables that affect the spectra. The text first details the correlations of 1H resonance spectral parameters with molecular structure, and then proceeds to tackling the 19F nuclear magnetic resonance studies. Next, the selection deals with the NMR spectra of nuclei other than hydrogen fluoride. The text also provides data sets, such as nuclear properties, T-values, and chemical shifts. The book will be of great use to scientists who utilize nuclear magnetic resonance in their work.

Table of Contents



10. Correlations of 1H Resonance Spectral Parameters with Molecular Structure


10.1 Chemical Shifts of Alkane Derivatives

10.1.1 Correlation of Electronegativity of Substituents with 1H Chemical Shifts of Methyl Derivatives, CH3X

10.1.2 Correlation of Chemical Shift Parameters with the Electronegativity of Substituents in Ethyl Derivatives

10.1.3 Propyl and Isopropyl Derivatives

10.1.4 Contributions to the Shielding of Hydrogen Nuclei from C-H and C-C Bond Anisotropic Effects

10.2 Spin-Spin Coupling Constants in Alkane Derivatives

10.2.1 Coupling Constants between Geminal Hydrogen Nuclei on Saturated Carbon Atoms

10.2.2 Coupling Constants between Hydrogen Nuclei on Adjacent Carbon Atoms

10.2.3 Signs of H-H Coupling Constants

10.2.4 Long Range Coupling Constants between Hydrogen Cuclei in Saturated Systems

10.3 Miscellaneous Alkyl Compounds

10.3.1 Group IVB Methyl Derivatives

10.3.2 Alkyl Derivatives of Elements having Nuclear Magnetic Moments

10.3.3 Miscellaneous Metal Alkyl Derivatives

10.3.4 2,3-Disubstituted Butanes

10.3.5 Cyclopropane and Its Derivatives

10.3.6 Cyclohexane Derivatives


10.4 Vinyl Derivatives, CH2=CHX

10.4.1 Correlation between Geminal Coupling Constants, JGEM/HH, and the H-C-H Bond Angles

10.4.2 Vicinal Coupling Constants in Alkenes

10.4.3 Correlation between Coupling Constants and the Electronegativities of the Substituents in Vinyl Derivatives

10.4.4 Changes in Chemical Shifts in Vinyl Groups with Changes in the Electronegativity of the Substituents

10.4.5 Correlation of Chemical Shifts in Vinyl Systems with Hammett α-Constants

10.4.6 Correlation of Chemical Shifts in Vinyl Systems with Group Dipole Moments

10.4.7 Anomalous 1H Chemical Shifts in Vinyl Systems

10.4.8 Vinyl Chloride and Chloroethylenes

10.4.9 Propene-1, Butene-1 and Hexene-1

10.4.10 Spin Coupling Constants in Alkene-1 Derivatives

10.5 Disubstituted Olefines

10.5.1 Cis- and Trans-Disubstituted Olefines

10.5.2 2-Substituted Propenes

10.5.3 2,3-Disubstituted Propenes

10.5.4 The Effects of Methyl Group Substitution on the 1H Resonance Spectra of Ethylenic Molecules

10.6 Trisubstituted Olefines

10.6.1 1-Substituted Isobutenes

10.6.2 αß-Unsaturated Esters

10.7 Long Range Spin Coupling via Olefinic Systems

10.8 Miscellaneous Olefines

10.8.1 Conjugated Dienes

10.8.2 Metal Alkene Derivatives

10.8.3 Methyl Groups in Conjugated Polyenes

10.8.4 Induced Ring Currents in Annulenes


10.9 Acetylene and Related Molecules

10.9.1 Propargyl Kalides, XCH2C=CH

10.10 Spin-Spin Coupling Constants in Acetylenic Systems

10.11 Solvent Effects on the Chemical Shifts of Hydrogen Nuclei in Acetylenic Molecules

Aromatic Molecules

10.12 Benzene Derivatives

10.12.1 The Effects of Solvents on the Resonance Spectra of Aromatic Compounds

10.12.2 Mono-substituted Benzenes

10.12.3 Correlation of 1H Chemical Shifts in Mono-substituted Benzenes with Hammett σ-Constants

10.12.4 Disubstituted Benzene Derivatives

10.12.5 Halogenated Benzene Derivatives

10.12.6 Substituted Xylenes

10.12.7 Hydroxy Benzenes

10.12.8 Aromatic Alkoxy Compounds

10.12.9 Aromatic Aldehydes

10.12.10 Trisubstituted Benzenes

10.12.11 Biphenyls

10.12.12 Indene

10.12.13 Aromatic Ring Currents

10.13 Polynuclear Aromatic Molecules

10.14 Spin-Spin Coupling in Aromatic Molecules

10.15 Aromatic Ions

10.15.1 Triaryl Carbonium Ions

10.15.2 9,10-Dimethyl-1,2-Benzanthracene Carbonium Ion and Other Aromatic Carbonium Ions

10.15.3 Azulinium Ion and Related Species

10.15.4 Cyclopentadienyl Anion (C5H-5) and Tropylinium Cation (C7H+7)

Heterocyclic Compounds

10.16 Furan and Substituted Furans

10.17 Pyrrole and Substituted Pyrroles

10.17.1 Chemical Shifts in pyrroles 789

10.17.2 Porphyrins

10.17.3 Indoles

10.18 Pyridine and Related Molecules

10.19 The Effects of Solvents on the 1H Resonance Spectra of Unsaturated Heterocyclic Ring Compounds

10.20 Quinolines

10.21 Thiophene and Substituted Thiophenes

10.22 Thiazoles and Methyl Substituted Thiazoles

Large Complex Organic Molecules

10.23 Alkaloids



10.24 Steroids

10.25 Fatty Acids

10.26 Amino Acids and Peptides

10.27 Miscellaneous Studies

10.28 Detection of C-Methyl Groups by NMR

Hydrogen Atoms Attached to Atoms Other than Carbon

10.29 Hydrogen Attached to Oxygen Atoms

10.30 Hydrogen Attached to Nitrogen Atoms

10.31 Hydrogen Attached to Boron Atoms

10.32 Hydrogen Attached to Sulfur Atoms

10.33 Hydrogen Attached to Silicon Atoms

10.34 Hydrogen Attached to Germanium, Tin and Lead Atoms

10.35 Hydrogen Attached to Transition Metal Atoms

Miscellaneous Studies

10.36 Contact Chemical Shifts in Paramagnetic Species

10.37 NMR Studies of High Polymer Solutions

10.37.1 Segmental Motion in Polymers

10.37.2 The Use of NMR in Determining the Molecular Structures of Polymers

10.37.3 Determination of the Stereochemical Configurations of Polymers by NMR 833

10.37.4 The Use of Spin Decoupling in the Determination of Polymer Structures

10.37.5 The Use of Deuteration in the Determination of Polymer Tacticities by NMR

10.38 Empirical Estimation of Chemical Shifts

10.39 Medium Effects in Liquids

10.39.1 The Effects of Solvents on the Resonance Spectra of Acetylenic Molecules

10.39.2 The Effects of Solvents on the Resonance Spectra of Aromatic Molecules

10.39.3 The Effects of Solvents on the Resonance Spectra of Unsaturated Heterocyclic Ring Molecules

10.40 Medium Effects in Gases

11. 19F Nuclear Magnetic Resonance Studies

11.1 Introduction

11.2 Fluorine Chemical Shifts

11.3 19F Spin-Spin Coupling Constants

Effect of Temperature on Coupling Constants

Long Range 19F Coupling Constants

11.4 Binary Fluorides

11.5 Halofluorohydrocarbons

11.6 Substituted Fluoroalkanes

11.6.1 Relative Signs of 19p Spin Coupling Constants in Fluoroalkanes

11.6.2 NMR Parameters Obtained from Conformational Studies of Substituted Ethanes

11.7 Fluorocarbon Compounds Containing Nitrogen

11.8 Other Fluorocarbon Derivatives

11.9 Perfluoroalkyl and Perfluoroacyl Metal Compound

11.10 Fluorinated Aromatic Compounds

11.10.1 19F Chemical Shifts of Benzene Derivatives

11.10.2 Spin-Spin Interaction in Fluorinated Aromatic Compounds

11.10.3 Substituted Benzotrifluorides

11.10.4 Polysubstituted Fluorobenzene Derivatives

11.10.5 Fluoronaphthalenes

11.11 Fluoroalkenes

11.11.1 Perfluorovinyl Derivatives

11.11.2 Other Fluoroalkenes

11.11.3 Coupling Constants in Fluoroalkenes

11.11.4 Relative Signs of 19F Coupling Constants in Fluoroalkenes

11.11.5 Information Obtained from Examination of the 13CF Satellites in the 19F Spectra of Fluoroalkenes

11.12 Fluoroacetylenes

11.13 Fluorinated Cyclic Compounds

11.13.1 Cyclopropane Derivatives

11.13.2 Mono- and Disubstituted Derivatives of Tetratluorocyclobutane

11.13.3 Fluorinated Cyclohexanes

11.13.4 Fluorinated Heterocyclic Compounds

11.14 Methyl and Ethyl Fluorosilanes RxSiF4-x

11.15 Antimony Pentafluoride

11.16 Compounds Containing Fluorine-Sulfur Bonds

11.16.1 Sulfur Hexafluoride and Its Monosubstituted Derivatives

11.16.2 Disubstituted Derivatives of Sulfur Hexafluoride

11.16.3 Sulfur Tetrafluoride, SF4

11.16.4 Perfluoroalkyl Derivatives of SF4

11.17 Other Fluorine-Sulfur Containing Compounds

(A) Fluorine Fluorosulphonate

(B) Thionyl Tetrafluoride

(C) Pentafluoro Sulfur Hypofluorite

(D) S3O8F2

(E) Thiocarboxylic Acids

(F) Thioalcohols

11.18 Interhalogen Compounds

11.18.1 Chlorine Trifluoride

11.18.2 Bromine Trifluoride

11.18.3 Iodine and Bromine Pentafluorides

11.18.4 Perchloryl Fluoride, FClO3, and Related Compounds

11.19 Compounds Containing Boron-Fluorine Bonds

11.19.1 Boron Trifluoride and Related Compounds

11.19.2 The Bf-4 ion

11.20 Compounds Containing Nitrogen-Fluorine Bonds

11.21 Compounds Containing Oxygen-Fluorine Bonds

11.22 Compounds Containing Phosphorus-Fluorine Bonds

11.23 Complex Compounds

11.23.1 Complexes of Boron Trifluoride

11.23.2 Complexes of Metal Tetrafluorides

11.23.3 Other Metal Fluoride Complexes

11.24 Fluorine-Containing Polymers

11.25 Miscellaneous Studies

12. NMR Spectra of Nuclei Other than Hydrogen and Fluorine

12.1 Boron

12.1.1 11B Chemical Shifts

12.1.2 11B-1H Spin-Spin Interaction

12.1.3 Boron Hydrides

12.1.4 Borohydrides

12.1.5 Other Boron Resonance Studies

12.2 Carbon

12.2.1 Experimental Procedures for 13C Resonance Measurements

12.2.2 13C Chemical Shifts

12.2.3 Correlation of 13C Chemical Shifts with Electronegativities of Groups Attached to Carbon Atoms

12.2.4 Methyl and Ethyl Derivatives of Group IV Elements

12.2.5 Alkenes

12.2.6 Acetylenes

12.2.7 Aromatic Compounds

12.2.8 Pyridine and Substituted Pyridines

12.2.9 13C Chemical Shifts of Carbonyl Groups

12.2.10 Miscellaneous Studies

12.2.11 Spin-Spin Interaction between AH and 13C Nuclei

12.2.12 Additivity Effects in 1H-13C and in 19F-13C Coupling Constants

12.2.13 JCH Additivity Relationship for Sp2 Hybridized Carbon Atoms

12.2.14 Relationship of JCH with JHHvic and JHHgem Values in Ethylenes

12.2.15 Correlation between 1H-13C Coupling Constants and 1H Chemical Shifts

12.2.16 13C—19F Coupling Constants

12.2.17 13CH Satellite Spectra of Symmetrically Substituted Benzenes

12.2.18 Long Range 13C—1H Coupling Constants

12.2.19 13C—13C Spin Coupling Constants

12.2.20 Miscellaneous 13C—1H Coupling Constants

12.3 Nitrogen

12.3.1 14N Chemical Shifts

12.3.2 NMR Effects Associated with the Quadrupole Moment of the Nitrogen Nucleus

12.3.3 Long Range 1H—14N Spin Coupling Constants

12.3.4 Structure Determinations Using 14N Resonance

12.4 Oxygen

12.4.1 17O Chemical Shifts

12.4.2 Effects of Paramagnetic Ions on 17O Chemical Shifts

12.4.3 1H—17O Spin Coupling in Water

12.5 Silicon

12.5.1 29Si Chemical Shifts

12.5.2 Spin Coupling Constants Involving 29Si Nuclei

12.6 Phosphorus

12.6.1 31P Chemical Shifts

12.6.2 Spin-Spin Interactions Involving 31P Nuclei

12.6.3 Applications of 31P Resonance to Structure Determinations

12.6.4 Quantitative Analysis

12.7 Cobalt

12.7.1 59Co Chemical Shifts

12.7.2 Rate Processes Involving Cobalt

12.8 Tin

12.8.1 119Sn Chemical Shifts

12.8.2 Mixed Tin(IV) Halides

12.8.3 119Sn Spin-spin Coupling Constants

12.9 Thallium

12.9.1 205Tl Chemical Shifts

12.9.2 Spin-spin Coupling Involving Thallium

12.9.3 Structure of Thallous Ethoxide, TlOC2H3

12.10 Miscellaneous Nuclei

12.10.1 Deuterium

12.10.2 Alkali Metals

12.10.3 Aluminum, 27Al

12.10.4 Halogens

12.10.5 Copper, 63Cu

12.10.6 Arsenic, 75As

12.10.7 Selenium, 77Se

12.10.8 Antimony, 121Sb

12.10.9 Platinum, 195 Pt

12.10.10 Mercury, 199Hg and 201Hg

12.10.11 Lead, 207Pb

12.10.12 Niobium, 93Nb

12.10.13 Nuclear Magnetic Moments

Appendix A Table of Nuclear Properties

Appendix B Table of τ-Values for a Variety of Organic Compounds

Appendix C Charts of 1H Chemical Shifts and Coupling Constants

Appendix D Table of 1H Chemical Shifts in some Diazo-Compounds

Appendix E Table Of Substituent Shielding Effects, S0 And Sm , in Benzenes

Appendix F Table of 31P Chemical Shifts

Name Index - Volume 2

Subject Index


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About the Author

J. W. Emsley

J Feeney

L H Sutcliffe

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